(2S)-6-azanyl-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-[[(6S)-2-azanyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]butanoylamino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

Systemtic Name: (2S)-6-azanyl-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-[[(6S)-2-azanyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]butanoylamino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Openeye Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]butanoylamino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S)-1-[[(1R)-2-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]propyl]hexanamide CAS Name: (2S)-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[4-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]hexanamide IUPAC Name: (2S)-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]butanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Traditional Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]butanoylamino]-3-phenyl-propanoyl]amino]-3-mercapto-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S)-1-[[(1R)-2-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]propyl]hexanamide Formula: C60H82N14O11S3 MolecularWeight: 1271.57528

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CS)NC(=O)C(CC4=CC=CC=C4)NC(=O)CCCNC5CCC6=C(C5)SC(=N6)N

Isomeric SMILES

CC[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CS)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)CCCN[C@H]5CCC6=C(C5)SC(=N6)N

InChI

InChI=1S/C60H82N14O11S3/c1-3-40(53(79)71-48(32-87)59(85)74-51(33(2)75)52(62)78)67-54(80)43(16-9-10-24-61)68-57(83)46(28-36-30-65-41-15-8-7-14-39(36)41)70-56(82)45(27-35-18-21-38(76)22-19-35)69-58(84)47(31-86)72-55(81)44(26-34-12-5-4-6-13-34)66-50(77)17-11-25-64-37-20-23-42-49(29-37)88-60(63)73-42/h4-8,12-15,18-19,21-22,30,33,37,40,43-48,51,64-65,75-76,86-87H,3,9-11,16-17,20,23-29,31-32,61H2,1-2H3,(H2,62,78)(H2,63,73)(H,66,77)(H,67,80)(H,68,83)(H,69,84)(H,70,82)(H,71,79)(H,72,81)(H,74,85)/t33-,37+,40+,43+,44-,45+,46-,47+,48+,51+/m1/s1